4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine

C6H6ClN5O — CID 119091576

IUPAC4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(Cl)nc(N=C=O)n1
InChIInChI=1S/C6H6ClN5O/c1-12(2)6-10-4(7)9-5(11-6)8-3-13/h1-2H3
InChIKeyJBMFSYMQFQJBTO-UHFFFAOYSA-N
MW199.60 g/mol
LogP0.56
Rot. Bonds2

About 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine

4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine (PubChem CID 119091576) has the molecular formula C6H6ClN5O and a molecular weight of 199.60 g/mol. Its IUPAC name is 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine
PubChem CID119091576
Molecular FormulaC6H6ClN5O
Molecular Weight199.60 g/mol
Exact Mass199.03
IUPAC Name4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(Cl)nc(N=C=O)n1
InChIInChI=1S/C6H6ClN5O/c1-12(2)6-10-4(7)9-5(11-6)8-3-13/h1-2H3
InChIKeyJBMFSYMQFQJBTO-UHFFFAOYSA-N
XLogP0.56
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine (CID 119091576) is 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine is CN(C)c1nc(Cl)nc(N=C=O)n1.
What is the InChIKey of 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine?
The InChIKey is JBMFSYMQFQJBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5O/c1-12(2)6-10-4(7)9-5(11-6)8-3-13/h1-2H3.
What are the key properties of 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine?
4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine has a molecular weight of 199.60 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-isocyanato-N,N-dimethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 119091576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).